SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(C)c(NCC(=O)NCC2CCCO2)c1 | 1808837 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c6c1.C17CCCO1.C4C3=O.N46.N35.C57 |
CC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CS3)cc1C | 1365659 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][C] | c17ccc2c(c1)NC(=O)CS2.c16ccc5cc1C.CC6=O.C47=O.N45 |
COc1ncccc1C(=O)NCc1ccnc(OC2CCCC2)c1 | 1204873 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c14ncccc18.c19ccnc5c1.C16CCCC1.C38=O.CO4.N37.C79.O56 |
COC(=O)C(Cc1ccc(F)cc1)NC(=O)c1occc1C | 1747435 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C] | c16ccc(F)cc1.C2(=O)C4C6.c15occc1C.C35=O.CO2.N34 |
CCC1CCCC(NC(=O)NC(C)Cn2cncn2)C1 | 1160871 | [C][C][C][C][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring2][Ring1][C] | C18CCCC6C1.n17cncn1.C5(C)C7.C34=O.CC8.N36.N45 |
O=C(Nc1nncs1)c1cc2c(s1)CCCCC2 | 342873 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2] | c15cc2c(s1)CCCCC2.c14nncs1.O=C35.N34 |
O=C1CCc2cc(C(O)c3ccccc3)cc(F)c2N1 | 799995 | [O][=C][C][C][C][=C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][C][F][=C][Ring1][#C][N][Ring2][Ring1][Ring1] | O=C1CCc2cc4cc(F)c2N1.c15ccccc1.C45O |
Cc1cc(CNC(=O)c2cccc(Cl)c2)c(C)o1 | 1866877 | [C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring1][P] | Cc1cc6c(C)o1.c15cccc(Cl)c1.C35=O.C46.N34 |
COc1cccc2c1OCC(=O)N(c1ccc(SC)cc1)C2 | 1081848 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2][C][Ring1][S] | c13cccc2c1OCC(=O)N4C2.c14ccc5cc1.CO3.S5C |
CC(NC(=O)c1cn2ccncc2n1)c1ccc(F)cc1 | 858579 | [C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][N][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cn2ccncc2n1.c16ccc(F)cc1.CC46.C35=O.N34 |
NS(=O)(=O)c1ccc(F)c(CNC(=O)Nc2ccccn2)c1 | 1018638 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc(F)c7c1.c16ccccn1.C34=O.C57.N35.N46 |
O=C(CSc1nc(=O)[nH]c2c1CCC2)NC1CC1 | 510394 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=Branch1][C][=O][NH1][C][=C][Ring1][#Branch1][C][C][C][Ring1][Branch1][N][C][C][C][Ring1][Ring1] | c16nc(=O)[nH]c2c1CCC2.O=C3C4.C15CC1.S46.N35 |
CN(C)C(=O)c1ccc(CN2CCCC3(C2)OCCO3)[nH]1 | 1549829 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][NH1][Ring1][S] | N15CCCC2(C1)OCCO2.c16ccc7[nH]1.CN4C.C46=O.C57 |
CCOc1ccc(OC(C(=O)N2CCNCC2)C(C)C)cc1 | 423775 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.C5(C3=O)C(C)C.N13CCNCC1.CC4.O46.O57 |
CC1CN(Cc2ccn(C)c2)C(c2ccccc2)CO1 | 1446752 | [C][C][C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][Ring1] | CC1CN3C5CO1.c14ccn(C)c1.c15ccccc1.C34 |
O=C(Cc1noc(-c2cccc(C(F)(F)F)c2)n1)NC1CCCC1 | 1040870 | [O][=C][Branch2][Ring1][=C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C][N][C][C][C][C][C][Ring1][Branch1] | c17cccc6c1.c15noc7n1.C14CCCC1.O=C3C5.C6(F)(F)F.N34 |
CCc1nc(Cn2ccnc2-c2nc(-c3ccccc3)cs2)no1 | 976884 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][=N][O][Ring2][Ring1][=Branch1] | c15nc6no1.n14ccnc17.c17nc8cs1.c18ccccc1.CC5.C46 |
CC(=O)Nc1nc2c(s1)CN(S(C)(=O)=O)CC2 | 1146589 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][O] | c15nc2c(s1)CN4CC2.S4(C)(=O)=O.CC3=O.N35 |
O=C(Nc1ncc(Cc2ccccc2Cl)s1)N1CCOCC1 | 585733 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | c17ccccc1Cl.c15ncc6s1.N14CCOCC1.O=C34.N35.C67 |
Cn1cc(C(=O)Nc2cc(-c3nccn3C)[nH]n2)c(C(C)(C)C)n1 | 1919542 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][NH1][N][=Ring1][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | Cn1cc6c7n1.c15cc8[nH]n1.c18nccn1C.C7(C)(C)C.C46=O.N45 |
O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)Nc1cc[nH]n1 | 1717526 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][=C][NH1][N][=Ring1][Branch1] | c15ccc2[nH]c(=O)[nH]c2c1.O=C3CCC5.c14cc[nH]n1.N34 |
CCOC(=O)C(O)Cc1c(F)cccc1N(C)C | 1110435 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c15c4cccc1F.C2(=O)C(O)C5.N4(C)C.CC3.O23 |
CN(Cc1cccnc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1 | 716036 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | C15CC(=O)N6C1.c17cccnc1.c18ccccc1.CN34.C35=O.C47.C68 |
CS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1 | 1607233 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | CS(=O)(=O)c1ccc6cc1.c15nnc7o1.c17cccnc1.C46=O.N45 |
O=C(Cn1nc2ccccn2c1=O)N(Cc1cccc(F)c1)C1CC1 | 608306 | [O][=C][Branch1][S][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | n16nc2ccccn2c1=O.c17cccc(F)c1.O=C3C6.N345.C15CC1.C47 |
CCc1onc(C)c1NC(=O)C(C)c1cccc(F)c1 | 1326631 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14onc(C)c13.c15cccc(F)c1.C2(=O)C5C.CC4.N23 |
CCCN(Cc1ccccc1)C(=O)c1ccccc1F | 497468 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccccc1F.c16ccccc1.CCC3.N234.C25=O.C46 |
CS(=O)(=O)N1CCN(c2cc(N3CCCC3CO)ncn2)CC1 | 1016738 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O][=N][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c15cc6ncn1.N16CCCC17.CS4(=O)=O.C7O |
COC(=O)NCCOC(=O)c1ccc(-c2nc(C)cs2)cc1 | 1169085 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=C][Ring1][N] | c18ccc9cc1.c19nc(C)cs1.C35=O.C7C6.C48=O.CO3.N57.O46 |
N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2 | 3953 | [N][#C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=C][C][=Branch1][N][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][N] | N#Cc1c4nc2c(c15)CCC2.c15cccnc1.C3C(N)=O.S34 |
O=C(c1ccc(-c2cnn(CCO)c2)nc1)N1CCCCC1 | 48803 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][N][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc6nc1.c16cnn5c1.N13CCCCC1.O=C34.C5CO |
O=C(NCC1COCCO1)c1ccc(NC2CC2)nc1 | 1658727 | [O][=C][Branch1][O][N][C][C][C][O][C][C][O][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2] | c17ccc5nc1.C18COCCO1.O=C37.C16CC1.N34.C48.N56 |
CCc1c(C)sc(NC(=O)c2ccc(C)s2)c1C(N)=O | 61970 | [C][C][C][=C][Branch1][C][C][S][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][#C][C][Branch1][C][N][=O] | c17c(C)sc4c16.c15ccc(C)s1.C35=O.C6(N)=O.CC7.N34 |
Nc1ncccc1C(=O)OCC(=O)Nc1cccc(Cl)c1Cl | 373545 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.Nc1ncccc16.C4C3=O.C26=O.O24.N35 |
Cc1cc(C(=O)N2CCOCC2)c2cccc(-c3cccs3)c2n1 | 347030 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][O][=N][Ring2][Ring1][#Branch1] | Cc1cc5c2cccc6c2n1.N14CCOCC1.c16cccs1.C45=O |
O=S(=O)(NCC#Cc1ccc(F)cc1)c1cc(F)ccc1F | 1523173 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1cc(F)ccc1F.C2C#Cc1ccc(F)cc1.N23 |
Cc1ccc2ncc(C(=O)NC(C3CC3)C3CC3)c(=O)n2c1 | 1062965 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccc2ncc6c(=O)n2c1.C46=O.C578.C17CC1.C18CC1.N45 |
CC(=O)NCCCSc1cccc(Br)c1 | 1109439 | [C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.C3CC4.CC2=O.N23.S45 |
CNC(=O)C1CN(Cc2cc(C)on2)c2ccccc2O1 | 527473 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | C15CN4c2ccccc2O1.c16cc(C)on1.C35=O.CN3.C46 |
CCOCCOCC(=O)N1CCc2sccc2C1CC | 777830 | [C][C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C] | N13CCc2sccc2C1CC.C7C3=O.C5C6.CC4.O45.O67 |
Cc1nc(COc2cccc(N)c2)sc1CCO | 1264444 | [C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][S][C][=Ring1][=C][C][C][O] | Cc1nc5sc16.c14cccc(N)c1.C6CO.C35.O34 |
CN1CCN(C(=O)c2cccc(-n3cccn3)n2)c2cc(F)ccc21 | 1237421 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch2] | CN1CCN4c2cc(F)ccc21.c15cccc6n1.n16cccn1.C45=O |
CS(=O)(=O)NCCC(=O)Nc1ccccc1N1CCCC1 | 794072 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15ccccc16.C3CC2=O.N16CCCC1.CS4(=O)=O.N34.N25 |
CC(C)CNC(=O)NCc1cccc(NC(=O)Cn2cccn2)c1 | 770661 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][#C] | c1%10cccc8c1.n19cccn1.CC(C)C6.C5(=O)C9.C34=O.N36.N47.C7%10.N58 |
CS(=O)(=O)NCCNS(=O)(=O)c1cccs1 | 591822 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S5(=O)(=O)c1cccs1.CS4(=O)=O.C2C3.N24.N35 |
Cn1ccc(NC(=O)N2CC3OCCN(Cc4ccccc4)C3C2)n1 | 1273003 | [C][N][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][=N][Ring2][Ring1][Branch2] | N16CC2OCCN7C2C1.Cn1ccc8n1.c19ccccc1.C56=O.N58.C79 |
Cc1cc(C)n(CCNc2ncnc3sc(C)c(C)c23)c(=O)n1 | 884216 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][=Branch1][C][=O][N][=Ring2][Ring1][=Branch1] | c15ncnc2sc(C)c(C)c12.Cc1cc(C)n6c(=O)n1.C6C4.N45 |
COCCC(C)NC(=O)c1ccccc1OC(C)C | 1196321 | [C][O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] | c17ccccc15.C3CC6C.C27=O.C4(C)C.CO3.N26.O45 |
Cc1ccc(C(C)NC(=O)c2cccc(-c3ccoc3)c2)o1 | 1733481 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][O][Ring2][Ring1][Branch1] | c16cccc8c1.Cc1ccc7o1.c18ccoc1.C57C.C46=O.N45 |
COc1ccc(OC)c(C(C)NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 | 1782105 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | c14ccc5c9c1.c17[nH]c(C)c8c1C.C69C.C37=O.C8(C)=O.CO4.O5C.N36 |
NC(=O)C1CN(C2CCN(c3ccccc3F)C2=O)CCO1 | 1202626 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][C][C][O][Ring2][Ring1][Ring1] | C15CN4CCO1.C14CCN6C1=O.c16ccccc1F.NC5=O |
CC(OC(=O)CCc1c[nH]c2ccccc12)C(=O)Nc1ccccc1 | 76983 | [C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17c[nH]c2ccccc12.c16ccccc1.CC5C4=O.C3(=O)CC7.O35.N46 |
Cc1ccc2ncc(C(=O)Oc3ccc(N4CCOC4=O)cc3)n2c1 | 1390615 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2ncc7n2c1.c16ccc8cc1.N18CCOC1=O.C57=O.O56 |
CN(Cc1cc(-c2ccccc2)[nH]n1)C(C(N)=O)c1cccc(F)c1 | 1436352 | [C][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c15cc7[nH]n1.c17ccccc1.C46C(N)=O.CN34.C35 |
CCOC(=O)C1CCC(=O)N1c1ccccc1OC | 216117 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C15CCC(=O)N16.c16ccccc14.C25=O.CC3.O23.O4C |
CCN(Cc1cnn(C)c1)C(=O)NCC1CCCO1 | 699974 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | c18cnn(C)c1.C17CCCO1.N245.C23=O.CC4.C58.N36.C67 |
Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NCC(C)O | 1577601 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O] | C4(CC(C)C)C3=O.Cc1ccccc16.C5C(C)O.C26=O.N24.N35 |
COc1ccc(S(=O)(=O)NC(C)C(=O)NC2CC2)cc1C | 100011 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][C] | c14ccc(S6(=O)=O)cc1C.C5(C)C3=O.C17CC1.CO4.N56.N37 |
O=C(COc1ccc(F)c(Cl)c1)Oc1ccc2cn[nH]c2c1 | 1287233 | [O][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2cn[nH]c2c1.c15ccc(F)c(Cl)c1.O=C3C4.O45.O36 |
O=C(CCS(=O)(=O)c1ccccc1)NCC1CCCO1 | 64183 | [O][=C][Branch2][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | O=C2CCS(=O)(=O)c1ccccc1.C14CCCO1.N23.C34 |
COc1ccc(C(C)NC(=O)c2cccc3cn[nH]c23)cc1F | 1630465 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][F] | c17cccc2cn[nH]c12.c15ccc8cc1F.C68C.C47=O.CO5.N46 |
COCCNc1nc2ccccc2c2nc(-c3ccccc3)nn12 | 203267 | [C][O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][O] | c16nc2ccccc2c2nc7nn12.c17ccccc1.C4C5.CO4.N56 |
O=C1CC(C(=O)Nc2cccc(Cl)c2)c2ccccc2N1 | 208208 | [O][=C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2] | O=C1CC(C3=O)c2ccccc2N1.c14cccc(Cl)c1.N34 |
CCCNC(=O)c1cccc(NC(=O)C(C)c2cccs2)c1 | 1179576 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][S] | c17cccc6c1.C4(=O)C8C.c18cccs1.CCC5.C37=O.N35.N46 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CC(C)OC(C)C1 | 338619 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2] | Cc1nn5c(C)c14.N13CC(C)OC(C)C1.c15ccccc1.C34=O |
CCCCNS(=O)(=O)c1cnn(C(C)CC)c1N | 1245600 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch1][C][Branch1][C][C][C][C][C][=Ring1][=Branch2][N] | S3(=O)(=O)c1cnn4c1N.CCCC2.C4(C)CC.N23 |
CCOCCC(=O)N1CCN(C(C)c2ccsc2)CC1 | 1933174 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N13CCN6CC1.C5CC3=O.c17ccsc1.C67C.CC4.O45 |
COC(=O)c1ccccc1S(=O)(=O)N(C)C(C)C(C)(C)C | 650594 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | c15ccccc1S4(=O)=O.C3(C)C(C)(C)C.C25=O.N34C.CO2 |
CCc1nc(CN(C)C(=O)Nc2cccc(N(C)C)c2)no1 | 1472687 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring2] | c16cccc7c1.c18nc9no1.N35C.C34=O.N7(C)C.CC8.C59.N46 |
COC(=O)c1cc(S(=O)(=O)N2CCn3c2nc2ccccc23)c[nH]1 | 332855 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][NH1][Ring2][Ring1][Ring2] | N15CCn2c1nc1ccccc12.c16cc(S5(=O)=O)c[nH]1.C46=O.CO4 |
CCn1cc(C#N)c(=O)n(CC(=O)N2CCCC3CCCCC32)c1=O | 345856 | [C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O] | n15cc(C#N)c(=O)n6c1=O.N14CCCC2CCCCC21.C6C4=O.CC5 |
CC1CC(C)CN(S(=O)(=O)c2ccccc2N)C1 | 324601 | [C][C][C][C][Branch1][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P] | S3(=O)(=O)c1ccccc1N.CC1CC(C)CN3C1 |
CCCn1cc(NC(=O)N2CCc3cc(F)ccc3C2)cn1 | 1422209 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][=N][Ring2][Ring1][Ring1] | N15CCc2cc(F)ccc2C1.n17cc6cn1.CCC7.C45=O.N46 |
Cc1ccc(O)c(C(=O)NCCNC(=O)c2ccco2)c1 | 361549 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(O)c8c1.c17ccco1.C38=O.C5C6.C47=O.N35.N46 |
O=C(Cc1csc(-c2ccoc2)n1)NCC1Cc2ccccc2O1 | 1179344 | [O][=C][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C15Cc2ccccc2O1.c16csc7n1.c17ccoc1.O=C3C6.N34.C45 |
COc1ccc2c(CC(=O)Nc3ccc4[nH]ncc4c3)coc2c1 | 984915 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2c8coc2c1.c17ccc2[nH]ncc2c1.C8C5=O.CO6.N57 |
CC(=O)NCC(=O)N1CCc2ncnc(-c3cccnc3)c2CC1 | 1496791 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][C][Ring1][P] | N15CCc2ncnc7c2CC1.c17cccnc1.C6C5=O.CC4=O.N46 |
CC(C)(O)C#Cc1ccc(C(=O)NCc2n[nH]c3c2CCCCC3)o1 | 912999 | [C][C][Branch1][C][C][Branch1][C][O][C][#C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Ring1] | CC(C)(O)C#Cc1ccc6o1.c17n[nH]c2c1CCCCC2.C46=O.N45.C57 |
C#Cc1cccc(NC(=O)N(CC)Cc2ccc3c(c2)OCO3)c1 | 588747 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c19ccc2c(c1)OCO2.C#Cc1cccc8c1.C45=O.N567.N48.C6C.C79 |
Cn1cccc1C(=O)OCCCn1ccccc1=O | 1892502 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O] | n15ccccc1=O.Cn1cccc14.C3CC5.C24=O.O23 |
COc1cc(C(=O)NC(C)C2CCCCC2)sc1S(N)(=O)=O | 1278829 | [C][O][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][S][C][=Ring1][S][S][Branch1][C][N][=Branch1][C][=O][=O] | c14cc6sc1S(N)(=O)=O.C17CCCCC1.C36=O.C57C.CO4.N35 |
Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(C)(=O)=O)CC1 | 41881 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | Cc1cc(Cl)ccc14.N12CCN5CC1.C3C2=O.S5(C)(=O)=O.O34 |
COC(=O)c1cc(OC)c(OC)cc1NC(N)=O | 428031 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][C][Branch1][C][N][=O] | c17cc4c5cc16.C27=O.C3(N)=O.CO2.O4C.O5C.N36 |
O=C1CC(C(=O)NC(c2ccccc2)c2cccc(Cl)c2)C1 | 1538093 | [O][=C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] | c17cccc(Cl)c1.c16ccccc1.O=C1CC5C1.C35=O.C467.N34 |
CCN(Cc1ccccn1)Cc1sc(N(C)C)nc1C | 1442767 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=Ring1][Branch2][C] | c17sc5nc1C.c16ccccn1.N234.N5(C)C.CC2.C36.C47 |
COc1cc(C(=O)Nc2ccc(C#N)cn2)ccc1C | 729240 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][=C][C][=C][Ring1][P][C] | c14cc6ccc1C.c15ccc(C#N)cn1.C36=O.CO4.N35 |
CC(C)N(C)C(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 | 1205440 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c18ccccc1.C3(=O)C6.CC5C.N35C.C47=O.N46 |
CNC(=O)C1CCCCN1c1ccc(N)cc1C#N | 569698 | [C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][#N] | c13ccc(N)cc1C#N.C14CCCCN13.C24=O.CN2 |
Cc1cc(S(=O)(=O)NC2(C#N)CCOCC2)ccc1Cl | 976126 | [C][C][=C][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][O][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][C][Cl] | Cc1cc(S4(=O)=O)ccc1Cl.C13(C#N)CCOCC1.N34 |
COc1ccc(C2CC(c3cccnc3)=Nc3ncnn32)c(OC)c1 | 15300 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14ccc(C2CC(c3cccnc3)=Nc3ncnn32)c5c1.CO4.O5C |
CCOC(=O)CN(C)C(=O)Nc1cnn(CC(N)=O)c1 | 699528 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Ring1][=Branch2] | c17cnn8c1.C2(=O)C6.C8C(N)=O.N36C.C34=O.CC5.O25.N47 |
CCc1nc(COc2ccc(C)cc2Cl)no1 | 1887457 | [C][C][C][=N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=N][O][Ring1][#C] | c14ccc(C)cc1Cl.c15nc6no1.CC5.C36.O34 |
Cn1nnc2cc(C(=O)NC3c4ccccc4CC3O)ccc21 | 1238325 | [C][N][N][=N][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N5C1c2ccccc2CC1O.Cn1nnc2cc6ccc21.C56=O |
Cn1cnc(CNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)n1 | 1414540 | [C][N][C][=N][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][N][=N][Ring2][Ring1][Branch1] | c16cc9n7n1.Cn1cnc8n1.C7(C)(C)C.C46=O.C19CC1.C58.N45 |
Cc1cc(C)cc(OCCN2C(=O)C(=O)c3ccccc32)c1 | 512494 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | C4CN1C(=O)C(=O)c2ccccc21.Cc1cc5cc(C)c1.O45 |
COc1cc(C)ccc1Oc1ccc(NC(=O)N2CCOCC2)cn1 | 644752 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][#C] | c16cc(C)ccc17.c15ccc8cn1.N14CCOCC1.C34=O.CO6.O57.N38 |
CN(CC1CC1)C(=O)CNC(=O)c1ccc(F)c(F)c1 | 675965 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(F)c(F)c1.C2(=O)C5.CN24.C17CC1.C36=O.C47.N35 |
CC(C)NC(=O)C(C)Nc1cc(F)cc(F)c1F | 830772 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15cc(F)cc(F)c1F.C2(=O)C4C.CC3C.N23.N45 |
Cc1cccc(C(N)=O)c1NCCOc1cccc(C#N)c1 | 1280901 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][C][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | Cc1cccc6c15.c13cccc(C#N)c1.C6(N)=O.C4C2.N45.O23 |
CC(=O)N1CCN(CC(=O)N(C(C)C)C2CCCC2)CC1 | 1117885 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | N13CCN5CC1.C17CCCC1.C5C4=O.CC3=O.N467.C6(C)C |
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